methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate

C24H25N3O4S3 — CID 122624259

IUPACmethyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCC(=O)OC)cc3)c2c1N
InChIInChI=1S/C24H25N3O4S3/c1-3-4-11-34(29)24-21(25)20-17(12-18(27-23(20)33-24)22-26-9-10-32-22)16-7-5-15(6-8-16)13-31-14-19(28)30-2/h5-10,12H,3-4,11,13-14,25H2,1-2H3
InChIKeyQOKXMAPOBWDOFN-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.27
Rot. Bonds10

About methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate

methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate (PubChem CID 122624259) has the molecular formula C24H25N3O4S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate
PubChem CID122624259
Molecular FormulaC24H25N3O4S3
Molecular Weight515.68 g/mol
Exact Mass515.10
IUPAC Namemethyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCC(=O)OC)cc3)c2c1N
InChIInChI=1S/C24H25N3O4S3/c1-3-4-11-34(29)24-21(25)20-17(12-18(27-23(20)33-24)22-26-9-10-32-22)16-7-5-15(6-8-16)13-31-14-19(28)30-2/h5-10,12H,3-4,11,13-14,25H2,1-2H3
InChIKeyQOKXMAPOBWDOFN-UHFFFAOYSA-N
XLogP5.27
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate?
The IUPAC name of methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate (CID 122624259) is methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate?
The canonical SMILES for methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCC(=O)OC)cc3)c2c1N.
What is the InChIKey of methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate?
The InChIKey is QOKXMAPOBWDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S3/c1-3-4-11-34(29)24-21(25)20-17(12-18(27-23(20)33-24)22-26-9-10-32-22)16-7-5-15(6-8-16)13-31-14-19(28)30-2/h5-10,12H,3-4,11,13-14,25H2,1-2H3.
What are the key properties of methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate?
methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate has a molecular weight of 515.68 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]acetate is sourced from PubChem (CID 122624259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).